5EI8
Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-X |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-03-16 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 1.54 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 70.003, 101.983, 110.868 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.530 - 2.170 |
| R-factor | 0.2157 |
| Rwork | 0.214 |
| R-free | 0.24410 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.090 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.2) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 39.980 |
| High resolution limit [Å] | 2.170 |
| Number of reflections | 21262 |
| <I/σ(I)> | 8.9 |
| Completeness [%] | 99.6 |
| Redundancy | 21.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291.15 | 0.1 M BIS-TRIS Propane 0.2 M NgCl2 0.2 M Sodium formate 20 % PEG3350 |
